Information card for entry 7116809

Structure parameters

• Formula: C44 H43 N O2 Zr
• Calculated formula: C44 H43 N O2 Zr
• SMILES: [Zr]12([N](CCO1)(Cc1c(O2)c(cc(c1)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Asymmetric hydroamination catalyzed by a new chiral zirconium system: reaction scope and mechanism
• Authors of publication: Xiaoguang Zhou; Bing Wei; Xiu-Li Sun; Yong Tang; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5751
• a: 29.258 ± 0.004 Å
• b: 24.694 ± 0.004 Å
• c: 23.148 ± 0.003 Å
• α: 90°
• β: 117.297 ± 0.002°
• γ: 90°
• Cell volume: 14862 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No